element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: AB2C_mC32_15_f_2ef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1416', '1.9495408', '1.63757', '125.177', '0.61031649', '0.082826721', '0.060140089', '0.84086488', '0.066489507', '0.43548157', '0.89384365', '0.4197604', '0.36358412', '0.050534335', '0.3611475'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.56014009 0.34086488 0.06648951] [0. 0.61031649 0.25 ] [0. 0.08282672 0.25 ] [0.93548157 0.39384365 0.4197604 ] [0.36358412 0.05053433 0.3611475 ]] spacegroup = 15 cell = [[6.1416, 0, 0], [0, 11.9733, 0], [-5.7940532408291, 0, 8.2205979303478]] ========================================= Step Time Energy fmax BFGS: 0 14:11:28 -107.218724 4.3131 BFGS: 1 14:11:28 -109.495614 3.6674 BFGS: 2 14:11:28 -110.798633 3.0359 BFGS: 3 14:11:28 -111.664414 2.5861 BFGS: 4 14:11:28 -112.298550 2.1911 BFGS: 5 14:11:29 -112.807778 1.8302 BFGS: 6 14:11:29 -113.239747 1.4800 BFGS: 7 14:11:29 -113.614954 1.1941 BFGS: 8 14:11:29 -113.939634 1.2568 BFGS: 9 14:11:29 -114.215542 1.2862 BFGS: 10 14:11:29 -114.446402 1.2740 BFGS: 11 14:11:29 -114.635305 1.2072 BFGS: 12 14:11:29 -114.784296 1.1093 BFGS: 13 14:11:30 -114.899631 0.9934 BFGS: 14 14:11:30 -114.972415 0.8820 BFGS: 15 14:11:30 -115.027235 0.7879 BFGS: 16 14:11:30 -115.078358 0.7058 BFGS: 17 14:11:30 -115.128605 0.6272 BFGS: 18 14:11:30 -115.177849 0.5525 BFGS: 19 14:11:30 -115.225881 0.4786 BFGS: 20 14:11:31 -115.272237 0.4798 BFGS: 21 14:11:31 -115.317082 0.4930 BFGS: 22 14:11:32 -115.360266 0.5020 BFGS: 23 14:11:32 -115.402201 0.5082 BFGS: 24 14:11:32 -115.442120 0.5136 BFGS: 25 14:11:33 -115.481454 0.5175 BFGS: 26 14:11:33 -115.520244 0.5212 BFGS: 27 14:11:33 -115.559032 0.5234 BFGS: 28 14:11:34 -115.598313 0.5613 BFGS: 29 14:11:34 -115.638589 0.5987 BFGS: 30 14:11:34 -115.680117 0.6355 BFGS: 31 14:11:35 -115.723407 0.6713 BFGS: 32 14:11:35 -115.769057 0.7059 BFGS: 33 14:11:35 -115.817483 0.7770 BFGS: 34 14:11:36 -115.870028 0.8641 BFGS: 35 14:11:36 -115.927387 0.9511 BFGS: 36 14:11:36 -115.993365 1.0312 BFGS: 37 14:11:37 -116.073890 1.0927 BFGS: 38 14:11:37 -116.167369 1.0839 BFGS: 39 14:11:37 -116.281907 0.9722 BFGS: 40 14:11:38 -116.372486 0.8557 BFGS: 41 14:11:38 -116.455930 0.7527 BFGS: 42 14:11:38 -116.535029 0.6668 BFGS: 43 14:11:39 -116.607843 0.6585 BFGS: 44 14:11:39 -116.673195 0.6514 BFGS: 45 14:11:39 -116.730567 0.6440 BFGS: 46 14:11:40 -116.779912 0.6350 BFGS: 47 14:11:40 -116.821679 0.6232 BFGS: 48 14:11:40 -116.856869 0.6072 BFGS: 49 14:11:41 -116.887073 0.5857 BFGS: 50 14:11:41 -116.914423 0.5651 BFGS: 51 14:11:42 -116.941248 0.5841 BFGS: 52 14:11:42 -116.967853 0.5941 BFGS: 53 14:11:42 -116.995481 0.5944 BFGS: 54 14:11:43 -117.024511 0.5851 BFGS: 55 14:11:43 -117.054692 0.5666 BFGS: 56 14:11:44 -117.085461 0.5392 BFGS: 57 14:11:44 -117.116058 0.5019 BFGS: 58 14:11:44 -117.145639 0.4563 BFGS: 59 14:11:45 -117.173185 0.4001 BFGS: 60 14:11:45 -117.197473 0.3328 BFGS: 61 14:11:45 -117.216207 0.2602 BFGS: 62 14:11:46 -117.229722 0.1931 BFGS: 63 14:11:46 -117.238734 0.2061 BFGS: 64 14:11:46 -117.245064 0.1894 BFGS: 65 14:11:47 -117.252351 0.1372 BFGS: 66 14:11:47 -117.255112 0.1053 BFGS: 67 14:11:47 -117.256814 0.0863 BFGS: 68 14:11:47 -117.258057 0.0839 BFGS: 69 14:11:48 -117.259203 0.0877 BFGS: 70 14:11:48 -117.260232 0.0920 BFGS: 71 14:11:48 -117.261316 0.0836 BFGS: 72 14:11:49 -117.262304 0.0583 BFGS: 73 14:11:49 -117.262870 0.0284 BFGS: 74 14:11:50 -117.263069 0.0124 BFGS: 75 14:11:50 -117.263147 0.0082 BFGS: 76 14:11:50 -117.263197 0.0055 BFGS: 77 14:11:50 -117.263221 0.0047 BFGS: 78 14:11:50 -117.263229 0.0038 BFGS: 79 14:11:51 -117.263232 0.0030 BFGS: 80 14:11:51 -117.263232 0.0025 BFGS: 81 14:11:51 -117.263233 0.0023 BFGS: 82 14:11:52 -117.263233 0.0021 BFGS: 83 14:11:52 -117.263234 0.0018 BFGS: 84 14:11:52 -117.263235 0.0013 BFGS: 85 14:11:53 -117.263236 0.0011 BFGS: 86 14:11:53 -117.263237 0.0010 BFGS: 87 14:11:54 -117.263238 0.0006 BFGS: 88 14:11:54 -117.263238 0.0002 BFGS: 89 14:11:55 -117.263238 0.0001 BFGS: 90 14:11:55 -117.263238 0.0000 BFGS: 91 14:11:56 -117.263238 0.0000 BFGS: 92 14:11:56 -117.263238 0.0000 BFGS: 93 14:11:57 -117.263238 0.0000 BFGS: 94 14:11:57 -117.263238 0.0000 BFGS: 95 14:11:58 -117.263238 0.0000 BFGS: 96 14:11:59 -117.263238 0.0000 BFGS: 97 14:11:59 -117.263238 0.0000 BFGS: 98 14:12:00 -117.263238 0.0000 Minimization converged after 98 steps. Maximum force component: 7.79461074591064e-09 eV/Angstrom Maximum stress component: 3.606123553548096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.70727483e-01 3.37118385e-01 7.07274827e-02] [4.29272517e-01 3.37118385e-01 4.29272517e-01] [7.07274827e-02 8.37118385e-01 7.07274827e-02] [9.29272517e-01 8.37118385e-01 4.29272517e-01] [4.29272517e-01 6.62881615e-01 9.29272517e-01] [5.70727483e-01 6.62881615e-01 5.70727483e-01] [9.29272517e-01 1.62881615e-01 9.29272517e-01] [7.07274827e-02 1.62881615e-01 5.70727483e-01] [7.50856129e-16 6.48602936e-01 2.50000000e-01] [5.00000000e-01 1.48602936e-01 2.50000000e-01] [2.85595274e-15 3.51397064e-01 7.50000000e-01] [5.00000000e-01 8.51397064e-01 7.50000000e-01] [6.76326349e-16 1.48602936e-01 2.50000000e-01] [5.00000000e-01 6.48602936e-01 2.50000000e-01] [2.85531406e-15 8.51397064e-01 7.50000000e-01] [5.00000000e-01 3.51397064e-01 7.50000000e-01] [9.19188621e-01 3.94462351e-01 4.19188621e-01] [8.08113789e-02 3.94462351e-01 8.08113788e-02] [4.19188621e-01 8.94462351e-01 4.19188621e-01] [5.80811379e-01 8.94462351e-01 8.08113788e-02] [8.08113789e-02 6.05537649e-01 5.80811379e-01] [9.19188621e-01 6.05537649e-01 9.19188621e-01] [5.80811379e-01 1.05537649e-01 5.80811379e-01] [4.19188621e-01 1.05537649e-01 9.19188621e-01] [3.47859283e-01 5.69609659e-02 3.47859283e-01] [6.52140717e-01 5.69609659e-02 1.52140717e-01] [8.47859283e-01 5.56960966e-01 3.47859283e-01] [1.52140717e-01 5.56960966e-01 1.52140717e-01] [6.52140717e-01 9.43039034e-01 6.52140717e-01] [3.47859283e-01 9.43039034e-01 8.47859283e-01] [1.52140717e-01 4.43039034e-01 6.52140717e-01] [8.47859283e-01 4.43039034e-01 8.47859283e-01]] cellpar = Cell([[5.907919236215714, 4.102759858793141e-18, -0.12659147867543952], [7.546572866637404e-18, 11.94488066035597, -1.6018552108035038e-18], [-5.730192521711583, -4.942191943624889e-18, 8.420949698007552]]) forces = [[ 3.58539627e-09 -4.03164738e-09 -1.79382154e-09] [-3.58539627e-09 -4.03164738e-09 1.79382154e-09] [ 3.58539627e-09 -4.03164738e-09 -1.79382154e-09] [-3.58539627e-09 -4.03164738e-09 1.79382154e-09] [-3.58539627e-09 4.03164738e-09 1.79382154e-09] [ 3.58539627e-09 4.03164738e-09 -1.79382154e-09] [-3.58539627e-09 4.03164738e-09 1.79382154e-09] [ 3.58539627e-09 4.03164738e-09 -1.79382154e-09] [ 4.92422025e-27 7.79461075e-09 -1.04487260e-27] [ 4.92450278e-27 7.79461075e-09 -1.04528778e-27] [-4.92450278e-27 -7.79461075e-09 1.04528778e-27] [-4.92450278e-27 -7.79461075e-09 1.04528778e-27] [ 4.45474155e-28 7.13377381e-10 -9.47364639e-29] [ 4.44697224e-28 7.13377381e-10 -9.35947055e-29] [-4.46039195e-28 -7.13377381e-10 9.55668337e-29] [-4.46639286e-28 -7.13377381e-10 9.47614297e-29] [ 4.71649196e-09 -5.95792685e-09 -7.93227416e-10] [-4.71649196e-09 -5.95792685e-09 7.93227416e-10] [ 4.71649196e-09 -5.95792685e-09 -7.93227416e-10] [-4.71649196e-09 -5.95792685e-09 7.93227416e-10] [-4.71649196e-09 5.95792685e-09 7.93227416e-10] [ 4.71649196e-09 5.95792685e-09 -7.93227416e-10] [-4.71649196e-09 5.95792685e-09 7.93227416e-10] [ 4.71649196e-09 5.95792685e-09 -7.93227416e-10] [-5.31886371e-09 -4.20334142e-10 -3.51571802e-09] [ 5.31886371e-09 -4.20334142e-10 3.51571802e-09] [-5.31886371e-09 -4.20334142e-10 -3.51571802e-09] [ 5.31886371e-09 -4.20334142e-10 3.51571802e-09] [ 5.31886371e-09 4.20334142e-10 3.51571802e-09] [-5.31886371e-09 4.20334142e-10 -3.51571802e-09] [ 5.31886371e-09 4.20334142e-10 3.51571802e-09] [-5.31886371e-09 4.20334142e-10 -3.51571802e-09]] stress = [-3.60612355e-10 8.30795511e-11 -2.48058901e-10 2.73981647e-26 1.00323317e-10 -1.06981546e-26] energy per atom = -3.6644761845168774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C_mC32_15_f_2ef_f, while relaxed is AB2C_oC32_64_f_ef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.